! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "WATER"
end
*xyz 0 1
O    3.9728374339   0.2757369515   1.3464007486
O    1.3625382669   0.5136397192   0.5251154406
N    2.1846975665  -1.6087394631   0.0766334682
N    2.2923909620  -2.5551154938  -0.8596479362
N    2.0710775093  -3.4768460020   1.1725643930
C    3.9729959102   1.7215344324  -0.6623082036
C    3.6680295711   0.3446951941  -0.0256292496
C    2.2551679090  -0.1984260698  -0.2733021406
C    3.1699023617   2.8747814386  -0.0563168746
C    5.4650179169   1.9986512338  -0.4504251250
C    3.7040139385   1.6561676311  -2.1669725964
C    0.0199959764   0.3933841476   0.3292775340
C    2.0592705564  -2.1696786218   1.2806961474
C   -0.7811874308   1.1124337775   1.2107117543
C   -0.5676953582  -0.3738718993  -0.6681231433
C    2.2215420829  -3.6530559622  -0.1532997124
C   -2.7734174882   0.3049429109   0.0935935870
C   -2.1567583139   1.0658240475   1.0901773052
C   -1.9512882964  -0.4079581281  -0.7748264395
C   -4.2431992128   0.2572495320  -0.0330822732
C   -4.8515238260   0.1814095467  -1.2878695955
C   -5.0612013094   0.2869471418   1.0983187452
C   -6.2324171175   0.1346830217  -1.4073792568
C   -6.4422773924   0.2433246244   0.9788164333
C   -7.0345935606   0.1661732481  -0.2745631760
H    4.3373524175  -0.3702924829  -0.5160583365
H    2.0095441499  -0.1410621379  -1.3367142032
H    2.1064558476   2.8163202130  -0.2838670330
H    3.2793855899   2.9423118530   1.0286561010
H    3.5335017282   3.8207096907  -0.4618864636
H    5.7464418482   2.9346646862  -0.9357670306
H    6.0847549654   1.2076151706  -0.8788888872
H    5.7218860414   2.0889122701   0.6051646094
H    2.6409109162   1.5860164534  -2.4043837137
H    4.2087651095   0.8066266137  -2.6331041891
H    4.0742635895   2.5601856240  -2.6530068537
H    3.4487359075   0.9311590138   1.8205935143
H    1.9488070922  -1.6126824919   2.1962008103
H   -0.3225901610   1.7151212282   1.9841218968
H    0.0132850825  -0.9598850195  -1.3666197950
H    2.2732471286  -4.6252896793  -0.6169844977
H   -2.7560064014   1.6502549503   1.7766365875
H   -2.3869845872  -1.0286707375  -1.5471078710
H   -4.2434054168   0.1787074152  -2.1838327778
H   -4.6173329714   0.3255402709   2.0852386022
H   -6.6820657009   0.0818428003  -2.3902356149
H   -7.0566841482   0.2615945581   1.8694560937
H   -8.1119833791   0.1311929296  -0.3676299928
*